(3S,4R)-3-benzyl-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-methylpiperidin-4-ol

C20H27N3O2 — CID 56751408

IUPAC(3S,4R)-3-benzyl-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-methylpiperidin-4-ol
SMILESCOCc1ncc(CN2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)cn1
InChIInChI=1S/C20H27N3O2/c1-20(24)8-9-23(13-17-11-21-19(15-25-2)22-12-17)14-18(20)10-16-6-4-3-5-7-16/h3-7,11-12,18,24H,8-10,13-15H2,1-2H3/t18-,20+/m0/s1
InChIKeyOZVDBWXVJKOPFU-AZUAARDMSA-N
MW341.46 g/mol
LogP2.44
Rot. Bonds6

About (3S,4R)-3-benzyl-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-methylpiperidin-4-ol

(3S,4R)-3-benzyl-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-methylpiperidin-4-ol (PubChem CID 56751408) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (3S,4R)-3-benzyl-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-benzyl-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-methylpiperidin-4-ol
PubChem CID56751408
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name(3S,4R)-3-benzyl-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-methylpiperidin-4-ol
SMILESCOCc1ncc(CN2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)cn1
InChIInChI=1S/C20H27N3O2/c1-20(24)8-9-23(13-17-11-21-19(15-25-2)22-12-17)14-18(20)10-16-6-4-3-5-7-16/h3-7,11-12,18,24H,8-10,13-15H2,1-2H3/t18-,20+/m0/s1
InChIKeyOZVDBWXVJKOPFU-AZUAARDMSA-N
XLogP2.44
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-benzyl-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-methylpiperidin-4-ol?
The IUPAC name of (3S,4R)-3-benzyl-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-methylpiperidin-4-ol (CID 56751408) is (3S,4R)-3-benzyl-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-benzyl-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-methylpiperidin-4-ol?
The canonical SMILES for (3S,4R)-3-benzyl-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-methylpiperidin-4-ol is COCc1ncc(CN2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)cn1.
What is the InChIKey of (3S,4R)-3-benzyl-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-methylpiperidin-4-ol?
The InChIKey is OZVDBWXVJKOPFU-AZUAARDMSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-20(24)8-9-23(13-17-11-21-19(15-25-2)22-12-17)14-18(20)10-16-6-4-3-5-7-16/h3-7,11-12,18,24H,8-10,13-15H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of (3S,4R)-3-benzyl-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-methylpiperidin-4-ol?
(3S,4R)-3-benzyl-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-methylpiperidin-4-ol has a molecular weight of 341.46 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-benzyl-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 56751408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).